Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515762
Preview
| Coordinates | 4515762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H36 N2 O6 S |
|---|---|
| Calculated formula | C36 H36 N2 O6 S |
| SMILES | S(=O)(=O)(N1C(C(=O)OCC)([C@@H]2N(c3c([C@@]2([C@@H]1c1ccccc1)C)cccc3)Cc1ccccc1)C(=O)OCC)c1ccccc1 |
| Title of publication | Catalytic Asymmetric Chemodivergent C2 Alkylation and [3 + 2]-Cycloaddition of 3-Methylindoles with Aziridines |
| Authors of publication | Xu, Yali; Chang, Fenzhen; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 10261 |
| a | 9.3322 ± 0.0003 Å |
| b | 18.7754 ± 0.0005 Å |
| c | 9.4931 ± 0.0003 Å |
| α | 90° |
| β | 107.649 ± 0.003° |
| γ | 90° |
| Cell volume | 1585.05 ± 0.09 Å3 |
| Cell temperature | 296.31 ± 0.1 K |
| Ambient diffraction temperature | 296.31 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515762.cif |
| 225887 | 2019-11-10 | cif/ Adding structures of 4515762 via cif-deposit CGI script. |
4515762.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.